4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide

C31H30FN9O3 — CID 162664293

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide (PubChem CID 162664293) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide
• PubChem CID: 162664293
• Molecular Formula: C31H30FN9O3
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.25
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(-n6cccn6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
• InChI: InChI=1S/C31H30FN9O3/c1-31(17-44-18-31)30(43)39-11-2-4-20(16-39)28-38-25(26-27(33)35-10-13-40(26)28)22-6-5-19(14-23(22)32)29(42)37-24-15-21(7-9-34-24)41-12-3-8-36-41/h3,5-10,12-15,20H,2,4,11,16-18H2,1H3,(H2,33,35)(H,34,37,42)/t20-/m1/s1
• InChIKey: KHCPRQYCHBAKOZ-HXUWFJFHSA-N
• XLogP: 3.69
• TPSA: 145.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide (CID 162664293) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(-n6cccn6)ccn5)cc4F)c4c(N)nccn34)C2)COC1.

What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide?

The InChIKey is KHCPRQYCHBAKOZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-31(17-44-18-31)30(43)39-11-2-4-20(16-39)28-38-25(26-27(33)35-10-13-40(26)28)22-6-5-19(14-23(22)32)29(42)37-24-15-21(7-9-34-24)41-12-3-8-36-41/h3,5-10,12-15,20H,2,4,11,16-18H2,1H3,(H2,33,35)(H,34,37,42)/t20-/m1/s1.

What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide?

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide has a molecular weight of 595.64 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 162664293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).